(2S)-2-{[1-(2-{[(tert-butoxy)carbonyl]amino}acetyl)piperidin-4-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid

• ChemBase ID: 203835
• Molecular Formular: C22H31N3O7
• Molecular Mass: 449.49744
• Monoisotopic Mass: 449.21620035
• SMILES: N1(C(=O)CNC(=O)OC(C)(C)C)CCC(C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)O)CC1
• Canonical SMILES: O=C(OC(C)(C)C)NCC(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C22H31N3O7/c1-22(2,3)32-21(31)23-13-18(27)25-10-8-15(9-11-25)19(28)24-17(20(29)30)12-14-4-6-16(26)7-5-14/h4-7,15,17,26H,8-13H2,1-3H3,(H,23,31)(H,24,28)(H,29,30)/t17-/m0/s1
• InChIKey: PWKRNKJUOWBNNU-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[1-(2-{[(tert-butoxy)carbonyl]amino}acetyl)piperidin-4-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(1-{2-[(tert-butoxycarbonyl)amino]acetyl}piperidin-4-yl)formamido]-3-(4-hydroxyphenyl)propanoic acid

Database IDs

• PubChem SID: 164259745
• PubChem CID: 16400957

CALCULATED PROPERTIES

• Acid pKa: 3.6382186
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.9841546
• LogD (pH = 7.4): -2.4583213
• Log P: 0.87438405
• Molar Refractivity: 114.7712 cm^3
• Polarizability: 44.626503 Å^3
• Polar Surface Area: 145.27 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds